LAMMPS (24 Dec 2020)
  using 1 OpenMP thread(s) per MPI task
# LJ test of msst shock dynamics

# Energy in eV, time in ps, distance in angstroms.
units		metal
boundary        p p p

atom_style	atomic
timestep        1e-03

lattice		fcc 5.3589
Lattice spacing in x,y,z = 5.3589000 5.3589000 5.3589000

## Specify the box as a given number of unit cells.
region		box1 block 0 18 0 18 0 18 units lattice

## Instantiate the system.
create_box	1 box1
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (96.460200 96.460200 96.460200)
  1 by 2 by 2 MPI processor grid
create_atoms    1 region box1
Created 23328 atoms
  create_atoms CPU = 0.080 seconds

mass		1 40.00

# Initial velocities correspond to around 300K.
velocity   all create 600.0 9999

pair_style	lj/cut  10
pair_coeff	1 1 0.01032 3.405

timestep 2e-3

# Equilibrate the system
fix	      2 all nve
thermo		10

run		100
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.785 | 7.785 | 7.785 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          600   -1943.9014            0   -134.75058    992.06384 
      10    586.47212   -1917.4465            0   -149.08565    1305.7368 
      20    540.13678   -1779.3375            0   -150.68935    2488.8545 
      30    450.11466   -1508.2891            0   -151.08028    4655.1306 
      40    332.99843   -1155.1208            0   -151.04685    7357.5162 
      50     259.2571   -932.72753            0    -151.0022    9086.2087 
      60    256.22581   -923.67654            0    -151.0913    9257.1571 
      70    281.12085   -998.79866            0   -151.14863    8759.7887 
      80    299.37658   -1053.8476            0    -151.1519    8352.9467 
      90    304.24026   -1068.4941            0   -151.13319    8218.1594 
     100     301.9683   -1061.6332            0   -151.12284    8244.1277 
Loop time of 5.66225 on 4 procs for 100 steps with 23328 atoms

Performance: 3.052 ns/day, 7.864 hours/ns, 17.661 timesteps/s
78.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.6416     | 2.7792     | 2.9335     |   6.4 | 49.08
Neigh   | 0.029522   | 0.037458   | 0.054701   |   5.3 |  0.66
Comm    | 2.1998     | 2.4099     | 2.5822     |   8.8 | 42.56
Output  | 0.10457    | 0.10816    | 0.11265    |   1.0 |  1.91
Modify  | 0.023462   | 0.033517   | 0.044696   |   4.9 |  0.59
Other   |            | 0.294      |            |       |  5.19

Nlocal:        5832.00 ave        5850 max        5813 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Nghost:        10571.0 ave       10590 max       10553 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Neighs:        545762.0 ave      548069 max      543643 min
Histogram: 1 0 0 1 0 1 0 0 0 1

Total # of neighbors = 2183047
Ave neighs/atom = 93.580547
Neighbor list builds = 1
Dangerous builds = 0
unfix		 2

# MSST fix
fix		msst all msst z 28.0 q 200 mu 3e2 tscale 0.01
MSST parameters:
  Shock in z direction
  Cell mass-like parameter qmass (units of mass^2/length^4) = 200
  Shock velocity = 28
  Artificial viscosity (units of mass/length/time) = 300
  Initial pressure calculated on first step
  Initial volume calculated on first step
  Initial energy calculated on first step

variable dhug equal f_msst[1]
variable dray equal f_msst[2]
variable lgr_vel equal f_msst[3]
variable lgr_pos equal f_msst[4]

thermo_style custom step temp ke pe lx ly lz pxx pyy pzz econserve 	     v_dhug v_dray v_lgr_vel v_lgr_pos f_msst

#dump		id all atom 50 dump.msst

#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3

#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3

run	        100
Fix MSST v0 = 897520.7
Fix MSST p0 = 8186.2393
Fix MSST e0 = -151.12284
Fix MSST initial strain rate of -0.031900492 established by reducing temperature by factor of 0.01
Per MPI rank memory allocation (min/avg/max) = 8.535 | 8.535 | 8.535 Mbytes
Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz Econserve v_dhug v_dray v_lgr_vel v_lgr_pos f_msst 
     100    298.94862    901.40524   -1061.6332      96.4602      96.4602      96.4602    8270.9151    8253.4662    8175.4946   -151.12284    1.5098415   -10.744684            0            0    9.1051034 
     110    296.49826    894.01679   -1050.8801      96.4602      96.4602    96.399609    8338.4937    8340.5504    8294.9909   -151.20723    1.4327442     23.73173  0.017588167  -0.55980562    5.6560557 
     120    295.97607    892.44225   -1046.0193      96.4602      96.4602    96.340904    8377.6797     8385.921    8378.3042   -151.28169    1.3584606    24.672199  0.034628719   -1.1192655    2.2953307 
     130    297.34893    896.58179   -1046.9797      96.4602      96.4602    96.284029    8379.2516    8394.8806    8416.2669   -151.36322    1.2881444   -17.170168  0.051138087   -1.6783905  -0.96527961 
     140    299.71946    903.72952   -1051.0592      96.4602      96.4602     96.22888    8357.0358    8388.6743    8424.3188   -151.44922     1.221125   -86.501161  0.067146366   -2.2371908   -4.1195182 
     150    301.79241    909.97998   -1054.3256      96.4602      96.4602    96.175327    8332.7118    8393.7027    8434.6177   -151.51765    1.1560248   -151.34689  0.082691635   -2.7956762    -7.172084 
     160    303.18249    914.17141   -1055.6323      96.4602      96.4602    96.123244    8321.1154    8413.1248    8454.5596   -151.59527    1.0977348    -204.4864  0.097810061   -3.3538554   -10.134387 
     170    304.34089    917.66428   -1056.3054      96.4602      96.4602    96.072522    8327.6227    8431.1177      8467.92   -151.65554    1.0390628   -262.29751   0.11253339   -3.9117366    -13.01442 
     180    305.86343    922.25514   -1058.1478      96.4602      96.4602    96.023049    8345.1853    8432.5201    8461.3276   -151.70813   0.97863988   -338.30793   0.12689398   -4.4693274   -15.815462 
     190    307.44054    927.01052   -1060.2474      96.4602      96.4602      95.9747    8368.4081    8427.5109     8450.584   -151.77867   0.92329631   -416.89333    0.1409285   -5.0266346   -18.541801 
     200    308.43619    930.01265   -1060.6483      96.4602      96.4602    95.927349    8393.2058    8443.1265    8454.6733   -151.83947    0.8723277   -479.24592    0.1546734   -5.5836644    -21.20378 
Loop time of 11.445 on 4 procs for 100 steps with 23328 atoms

Performance: 1.510 ns/day, 15.896 hours/ns, 8.737 timesteps/s
77.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.7358     | 4.0193     | 4.3315     |  10.5 | 35.12
Neigh   | 0.05921    | 0.078071   | 0.089958   |   4.1 |  0.68
Comm    | 2.3136     | 2.683      | 3.054      |  16.3 | 23.44
Output  | 0.038525   | 0.040035   | 0.044559   |   1.3 |  0.35
Modify  | 4.2814     | 4.3709     | 4.4749     |   4.1 | 38.19
Other   |            | 0.2537     |            |       |  2.22

Nlocal:        5832.00 ave        5874 max        5803 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Nghost:        10563.8 ave       10588 max       10526 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs:        545708.0 ave      550787 max      542668 min
Histogram: 2 0 0 0 1 0 0 0 0 1

Total # of neighbors = 2182834
Ave neighs/atom = 93.571416
Neighbor list builds = 2
Dangerous builds = 0
Total wall time: 0:00:17
